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NCID-ZINC01560243

 MMsINC code: MMs02222727
Type: Neutral
Formula: C12H14Br3OP
SMILES:   BrC1CP(=O)(CC1Br)CCc1ccc(Br)cc1
InChI:   InChI=1/C12H14Br3OP/c13-10-3-1-9(2-4-10)5-6-17(16)7-11(14)12(15)8-17/h1-4,11-12H,5-8H2/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=41.6543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.929 g/mol  logS: -4.35792  SlogP: 4.66487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786791  Sterimol/B1: 3.29018  Sterimol/B2: 3.39413  Sterimol/B3: 3.52263
  Sterimol/B4: 4.90068  Sterimol/L: 16.7671 
 
 Surface and Volume Properties
  Accessible surface: 547.276  Positive charged surface: 188.463  Negative charged surface: 358.813  Volume: 297.5
  Hydrophobic surface: 358.624  Hydrophilic surface: 188.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.